• Chimie

Laboratoire de chimie théorique | LCT

LCT

  • Unité mixte de recherche

Publié le 23/04/2020 - Mis à jour le 16/12/2024

Équipes

Pôle 1 : Méthodes et outils pour la chimie quantique

Pôle 2 : Modélisation des systèmes complexes

Direction

  • Jean-Philip Piquemal

Direction adjointe

  • Alexis Markovits

Administration

Tutelle hébergeante

  • Sorbonne Université

Autres tutelles

  • Centre National de la Recherche Scientifique | CNRS

Publications

  1. Publications LCT

Publications sur HAL - Archive ouverte

Toutes les publications sur HAL
  • Article dans une revue

Dynamic pre-structuration of lipid nanodomain-segregating remorin proteins

Zeren Xu, Adrien Schahl, Marie-Dominique Jolivet, Anthony Legrand, Axelle Grélard, Mélanie Berbon, Estelle Morvan, Louis Lagardère, Jean-Philip Piquemal, Antoine Loquet, Véronique Germain, Matthieu Chavent, Sébastien Mongrand, Birgit Habenstein

Remorins are multifunctional proteins, regulating immunity, development and symbiosis in plants. When associating to the membrane, remorins sequester specific lipids into functional membrane nanodomains. The multigenic protein family contains six groups, classified upon their protein-domain…

Communications Biology, 2024, 7 (1), pp.1620. ⟨10.1038/s42003-024-07330-y⟩. ⟨hal-04821929⟩

  • Article dans une revue

High-resolution Molecular Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2)

Q. Delobelle, T. Jaffrelot Inizan, O. Adjoua, L. Lagardère, F. Célerse, V. Maréchal, J.-P. Piquemal

Glucose metabolism plays a pivotal role in both normal physiological processes and cancer cell growth. The final stage of glycolysis, converting phosphoenolpyruvate (PEP) into pyruvate, is catalyzed by the pyruvate kinase (PK) enzyme. Whereas PKM1 (isoform 1) is mainly expressed in cells with high…

Chemistry - A European Journal, 2024, pp.e202402534. ⟨10.1002/chem.202402534⟩. ⟨hal-04377229⟩

  • Article dans une revue

Molecularity: A fast and efficient criterion for probing superconductivity

Matías E Di Mauro, Benoît Braïda, Ion Errea, Trinidad Novoa, Julia Contreras-García

We present an efficient criterion for doing fast estimations of the critical temperature of hydrogen based superconductors. We start by expanding the applicability of 3D descriptors of electron localization to superconducting states within the framework of superconducting DFT. We first apply this…

Physical Review B, 2024, 110 (17), pp.174515. ⟨10.1103/PhysRevB.110.174515⟩. ⟨hal-04814058⟩

  • Article dans une revue

Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction.

D. Traore, O. Adjoua, C. Feniou, I.-M. Lygatsika, Y. Maday, E. Posenitskiy, K. Hammernik, A. Peruzzo, J. Toulouse, E. Giner, Jean-Philip Piquemal

Quantum computing promises a computational advantage over classical methods in electronic-structure calculations, with expected applications in drug design and materials science. Accessing a quantitative description of chemical systems while minimizing quantum resources, such as the number of…

Communications Chemistry, 2024, 7, pp.269. ⟨10.1038/s42004-024-01348-3⟩. ⟨hal-04579665⟩

Toutes les publications sur HAL

Coordonnées

Adresse physique

Laboratoire de Chimie Théorique, Campus Pierre et Marie Curie, Faculté des Sciences et Ingénierie - Sorbonne Université, Barre 12-13, 4e étage, 4 place Jussieu 75005 Paris
Adresse physique
Laboratoire de Chimie Théorique
Campus Pierre et Marie Curie
Faculté des Sciences et Ingénierie - Sorbonne Université
Barre 12-13, 4e étage
4 place Jussieu 75005 Paris
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